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LOPAC-ZINC01547932

 MMsINC code: MMs02125511
Type: Neutral
Formula: C11H19N2O+
SMILES:   O=C1N(CCC1)CC#CC[N+](C)(C)C
InChI:   InChI=1/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.286 g/mol  logS: -0.5854  SlogP: 0.318408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109274  Sterimol/B1: 2.27527  Sterimol/B2: 2.92549  Sterimol/B3: 4.19458
  Sterimol/B4: 4.87081  Sterimol/L: 13.5323 
 
 Surface and Volume Properties
  Accessible surface: 449.894  Positive charged surface: 383.296  Negative charged surface: 66.5989  Volume: 216.125
  Hydrophobic surface: 323.466  Hydrophilic surface: 126.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.